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Influence of the Alkyl Chain Length of Alkyltriazoles on the Corrosion Inhibition of Iron: A DFTB Study
(AMER INST PHYSICS, 2018)
Steel is an important material and has been widely used in today's industrial production. Using organic corrosion inhibitors is an effective means to prevent steel from corrosion. Generally, the molecular structures of ...
Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study
(ELSEVIER SCIENCE BV, 2016)
Amino acids are biologically important organic compounds in the human body which contain two important functional groups namely: -NH2 (amine) and -COOH (carboxylic acid) in their structures. In the present work, corrosion ...
Experimental and MDS studies of corrosion inhibition of carbon steel by saccharinate sodium
(ELSEVIER SCIENCE BV, 2018)
This work describes the successful performance of saccharinate molecule as an ecological corrosion inhibitor for carbon steel in 3% NaCl solution. A combination of experimental results such as (XPS, Raman, OCP, EIS, and ...
Quantum chemical calculations, molecular dynamics simulation and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 1: Mono-azo dye derivatives
(ELSEVIER SCIENCE BV, 2016)
This study consists of two parts. In the first part, the inhibitive performance of six mono-azo dye (MAD_ 1 6 ) derivatives was investigated experimentally (gravimetric, thermometric, UVvisible spec-trophotometric and ...
Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives
(ESG, 2018)
In this study, the density functional theory (DFT) at the gradient-corrected correlation functional of Lee-Yang-Parr (B3LYP) functional with 6-311++G(2d,2p), correlation-consistent, polarized valence, X-zeta (cc-pVTZ) basis ...
Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
(ELSEVIER SCIENCE BV, 2016)
In the present study, to predict corrosion inhibition performances of 2-amino-4-(4-chlorophenyl)-thiazole (Inh1), 2-amino-4-(4-bromophenyl)-thiazole (Inh2), 4-(2-aminothiazole-4-yl)-phenol (Inh3), 5,5'-(ethane-1,2-diyldi ...